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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31+G**
 hartrees
Energy at 0K-114.213131
Energy at 298.15K-114.214578
HF Energy-113.872863
Nuclear repulsion energy31.139473
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3031 3031 54.12      
2 A1 1818 1818 83.78      
3 A1 1580 1580 6.48      
4 B1 1211 1211 4.42      
5 B2 3109 3109 102.33      
6 B2 1293 1293 10.61      

Unscaled Zero Point Vibrational Energy (zpe) 6020.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6020.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/6-31+G**
ABC
9.59634 1.27841 1.12812

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.680
C2 0.000 0.000 -0.536
H3 0.000 0.934 -1.114
H4 0.000 -0.934 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21612.02252.0225
C21.21611.09801.0980
H32.02251.09801.8671
H42.02251.09801.8671

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.764 O1 C2 H4 121.764
H3 C2 H4 116.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability